3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 633230
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: n1c(NC(=O)NC2CCN(Cc3cnccc3)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H22N6OS/c27-19(24-20-23-18(25-28-20)16-6-2-1-3-7-16)22-17-8-11-26(12-9-17)14-15-5-4-10-21-13-15/h1-7,10,13,17H,8-9,11-12,14H2,(H2,22,23,24,25,27)
• InChIKey: BOFZHJGUBVAOHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
• 别名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-N'-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

理论计算性质

Provided by Chembridge

• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.72

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.259395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64157945
• LogD (pH = 7.4): 2.4045131
• Log P: 3.0451093
• 摩尔折射率: 122.3073 cm^3
• 极化性: 42.24657 Å^3
• 极化表面积: 83.04 Å^2